Chemical ID: 6643752

CCOc1ccc(cc1)C2N3C(CC(=N3)c4ccc(cc4)OC)c5cc(ccc5O2)Br
Chemical ID:
6643752
Name [?]:
None
SMILES [?]:
CCOc1ccc(cc1)C2N3C(CC(=N3)c4ccc(cc4)OC)c5cc(ccc5O2)Br
InChi [?]:
InChI=1/C25H23BrN2O3/c1-3-30-20-11-6-17(7-12-20)25-28-23(21-14-18(26)8-13-24(21)31-25)15-22(27-28)16-4-9-19(29-2)10-5-16/h4-14,23,25H,3,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,2,17,21,6,8,27,18,20,5,9,28,25,13,16,7,26,19,4,24,14,12,29,10,31,15,11,22,3,30/E:(4,5)(6,7)(9,10)(11,12)/rA:31cCCOCCCCCCCNCCCNCCCCCCOCCCCCCCOBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;s11d14;s14;s16;d17;s18;d19;d16s20;s19;s22;s12;s24;d25;s26;d27;d24s28;s10s29;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H23BrN2O3
All Atoms:31
Heavy Atoms:31
Chiral Atoms:3
ZAP Information [?]
Total:10.7249
Area:655.491
Solvation:-5.66239
Coulombic:-29.8289
Bond Count [?]
All:35
Single:25
Double:10
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:479.366
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:6.46
LogP (Chemaxon):5.69

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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